N-ethyl-6-[3-(2-ethylphenoxy)azetidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 641441
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CC(C1)Oc1ccccc1CC)C
• InChI: InChI=1S/C20H25N3O2/c1-4-15-8-6-7-9-18(15)25-17-13-23(14-17)19-11-10-16(12-21-19)20(24)22(3)5-2/h6-12,17H,4-5,13-14H2,1-3H3
• InChIKey: KKYXWUCXSJPOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[3-(2-ethylphenoxy)azetidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[3-(2-ethylphenoxy)azetidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: N-ethyl-6-[3-(2-ethylphenoxy)-1-azetidinyl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5246167
• LogD (pH = 7.4): 3.6020675
• Log P: 3.603157
• 摩尔折射率: 100.1592 cm^3
• 极化性: 37.598034 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.81
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6